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Benchmarking MC-PDFT for Excitation Energies 23 Electronic Excitations
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Classroom Contents
Localized-Wave-Function Methods in Quantum Chemistry and Their Extension to Quantum Computers
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- 1 Intro
- 2 Near-Degeneracy Electron Correlation Effects in Extended Systems
- 3 Generalized Active Space
- 4 LASSCF Uses the Same Algorithm as Density Matrix Embedding Theory (DMET)
- 5 Limitations of LASSCF: Interfragment Entanglement
- 6 J Coupling in Multi-Metallic Compounds
- 7 Localized Active Space - State Interaction
- 8 Prototype Bimetallic Compounds
- 9 Coupling Fragments
- 10 How to Compute the Total Electronic Energy: Multiconfiguration Pair-Density Functional Theory (MC-PDFT)
- 11 Benchmarking MC-PDFT for Excitation Energies 23 Electronic Excitations
- 12 Towards Periodic Systems with Density Matrix Embedding Theory
